USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 15 HIS :FLIP no HD1:sc= -0.94 F(o=-2.2!,f=-0.94) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 199 N GLY A 11 1.135 0.808 1.810 1.00 0.00 N ATOM 200 CA GLY A 11 1.808 0.973 3.125 1.00 0.00 C ATOM 201 C GLY A 11 3.194 0.348 3.079 1.00 0.00 C ATOM 202 O GLY A 11 4.192 1.015 2.892 1.00 0.00 O ATOM 0 HA2 GLY A 11 1.885 2.031 3.374 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.214 0.504 3.909 1.00 0.00 H new ATOM 206 N LYS A 12 3.251 -0.934 3.250 1.00 0.00 N ATOM 207 CA LYS A 12 4.565 -1.639 3.224 1.00 0.00 C ATOM 208 C LYS A 12 5.130 -1.636 1.803 1.00 0.00 C ATOM 209 O LYS A 12 6.286 -1.925 1.572 1.00 0.00 O ATOM 210 CB LYS A 12 4.256 -3.060 3.699 1.00 0.00 C ATOM 211 CG LYS A 12 5.421 -3.989 3.360 1.00 0.00 C ATOM 212 CD LYS A 12 5.818 -4.781 4.607 1.00 0.00 C ATOM 213 CE LYS A 12 6.843 -3.980 5.415 1.00 0.00 C ATOM 214 NZ LYS A 12 8.174 -4.421 4.904 1.00 0.00 N ATOM 0 H LYS A 12 2.442 -1.534 3.408 1.00 0.00 H new ATOM 0 HA LYS A 12 5.314 -1.162 3.856 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.079 -3.062 4.775 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.343 -3.420 3.225 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.136 -4.670 2.558 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.270 -3.409 2.998 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.938 -4.985 5.217 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.238 -5.745 4.320 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.703 -2.908 5.276 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.745 -4.179 6.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.926 -3.914 5.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.283 -5.444 5.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.242 -4.213 3.887 1.00 0.00 H new ATOM 228 N PHE A 13 4.323 -1.285 0.851 1.00 0.00 N ATOM 229 CA PHE A 13 4.801 -1.228 -0.557 1.00 0.00 C ATOM 230 C PHE A 13 5.992 -0.297 -0.644 1.00 0.00 C ATOM 231 O PHE A 13 7.014 -0.595 -1.231 1.00 0.00 O ATOM 232 CB PHE A 13 3.630 -0.624 -1.319 1.00 0.00 C ATOM 233 CG PHE A 13 3.943 -0.528 -2.790 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.632 -1.588 -3.644 1.00 0.00 C ATOM 235 CD2 PHE A 13 4.536 0.634 -3.296 1.00 0.00 C ATOM 236 CE1 PHE A 13 3.920 -1.490 -5.010 1.00 0.00 C ATOM 237 CE2 PHE A 13 4.822 0.733 -4.661 1.00 0.00 C ATOM 238 CZ PHE A 13 4.515 -0.329 -5.520 1.00 0.00 C ATOM 0 H PHE A 13 3.344 -1.032 0.985 1.00 0.00 H new ATOM 0 HA PHE A 13 5.105 -2.200 -0.945 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.740 -1.235 -1.171 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.406 0.367 -0.925 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.170 -2.482 -3.251 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.772 1.453 -2.633 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.683 -2.310 -5.672 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.280 1.629 -5.053 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.737 -0.253 -6.574 1.00 0.00 H new ATOM 248 N LEU A 14 5.834 0.840 -0.061 1.00 0.00 N ATOM 249 CA LEU A 14 6.920 1.864 -0.082 1.00 0.00 C ATOM 250 C LEU A 14 8.168 1.362 0.635 1.00 0.00 C ATOM 251 O LEU A 14 9.277 1.753 0.327 1.00 0.00 O ATOM 252 CB LEU A 14 6.343 3.067 0.649 1.00 0.00 C ATOM 253 CG LEU A 14 7.178 4.299 0.315 1.00 0.00 C ATOM 254 CD1 LEU A 14 7.121 4.554 -1.190 1.00 0.00 C ATOM 255 CD2 LEU A 14 6.624 5.513 1.061 1.00 0.00 C ATOM 0 H LEU A 14 4.991 1.119 0.440 1.00 0.00 H new ATOM 0 HA LEU A 14 7.224 2.101 -1.101 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.305 3.224 0.354 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.346 2.891 1.725 1.00 0.00 H new ATOM 0 HG LEU A 14 8.211 4.132 0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.717 5.434 -1.433 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.518 3.689 -1.721 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.087 4.721 -1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.222 6.392 0.821 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.590 5.684 0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.664 5.330 2.135 1.00 0.00 H new ATOM 267 N HIS A 15 7.993 0.509 1.591 1.00 0.00 N ATOM 268 CA HIS A 15 9.165 -0.019 2.341 1.00 0.00 C ATOM 269 C HIS A 15 10.259 -0.446 1.366 1.00 0.00 C ATOM 270 O HIS A 15 11.426 -0.163 1.551 1.00 0.00 O ATOM 271 CB HIS A 15 8.625 -1.220 3.116 1.00 0.00 C ATOM 272 CG HIS A 15 9.000 -1.097 4.563 1.00 0.00 C ATOM 273 ND1 HIS A 15 8.242 -1.095 5.704 1.00 0.00 N flip ATOM 274 CD2 HIS A 15 10.313 -0.950 4.976 1.00 0.00 C flip ATOM 275 CE1 HIS A 15 9.066 -0.948 6.814 1.00 0.00 C flip ATOM 276 NE2 HIS A 15 10.305 -0.864 6.319 1.00 0.00 N flip ATOM 0 H HIS A 15 7.087 0.149 1.892 1.00 0.00 H new ATOM 0 HA HIS A 15 9.608 0.724 3.005 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.541 -1.273 3.014 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.030 -2.144 2.703 1.00 0.00 H new ATOM 0 HD2 HIS A 15 11.184 -0.911 4.338 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.769 -0.910 7.852 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.142 -0.749 6.890 1.00 0.00 H new ATOM 284 N SER A 16 9.876 -1.119 0.330 1.00 0.00 N ATOM 285 CA SER A 16 10.870 -1.577 -0.683 1.00 0.00 C ATOM 286 C SER A 16 11.339 -0.398 -1.529 1.00 0.00 C ATOM 287 O SER A 16 12.432 -0.388 -2.057 1.00 0.00 O ATOM 288 CB SER A 16 10.115 -2.578 -1.553 1.00 0.00 C ATOM 289 OG SER A 16 11.028 -3.229 -2.430 1.00 0.00 O ATOM 0 H SER A 16 8.909 -1.378 0.133 1.00 0.00 H new ATOM 0 HA SER A 16 11.754 -2.016 -0.221 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.610 -3.313 -0.926 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.344 -2.066 -2.129 1.00 0.00 H new ATOM 0 HG SER A 16 10.543 -3.873 -2.988 1.00 0.00 H new ATOM 295 N ALA A 17 10.507 0.585 -1.668 1.00 0.00 N ATOM 296 CA ALA A 17 10.880 1.770 -2.492 1.00 0.00 C ATOM 297 C ALA A 17 11.989 2.575 -1.819 1.00 0.00 C ATOM 298 O ALA A 17 12.676 3.354 -2.450 1.00 0.00 O ATOM 299 CB ALA A 17 9.603 2.600 -2.596 1.00 0.00 C ATOM 0 H ALA A 17 9.579 0.625 -1.247 1.00 0.00 H new ATOM 0 HA ALA A 17 11.261 1.478 -3.471 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.797 3.493 -3.190 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.822 2.008 -3.074 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.277 2.892 -1.598 1.00 0.00 H new ATOM 305 N LYS A 18 12.171 2.399 -0.549 1.00 0.00 N ATOM 306 CA LYS A 18 13.239 3.162 0.156 1.00 0.00 C ATOM 307 C LYS A 18 14.591 2.493 -0.068 1.00 0.00 C ATOM 308 O LYS A 18 15.634 3.082 0.136 1.00 0.00 O ATOM 309 CB LYS A 18 12.854 3.119 1.633 1.00 0.00 C ATOM 310 CG LYS A 18 12.788 4.544 2.181 1.00 0.00 C ATOM 311 CD LYS A 18 11.589 5.268 1.566 1.00 0.00 C ATOM 312 CE LYS A 18 11.534 6.706 2.086 1.00 0.00 C ATOM 313 NZ LYS A 18 10.357 7.319 1.405 1.00 0.00 N ATOM 0 H LYS A 18 11.630 1.762 0.036 1.00 0.00 H new ATOM 0 HA LYS A 18 13.325 4.186 -0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.890 2.626 1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.584 2.535 2.194 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.697 4.524 3.267 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.709 5.079 1.948 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.669 5.267 0.479 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.667 4.744 1.818 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.419 6.730 3.170 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.451 7.246 1.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.254 8.307 1.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.497 7.289 0.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.497 6.789 1.653 1.00 0.00 H new ATOM 327 N LYS A 19 14.574 1.266 -0.487 1.00 0.00 N ATOM 328 CA LYS A 19 15.847 0.534 -0.736 1.00 0.00 C ATOM 329 C LYS A 19 16.338 0.805 -2.158 1.00 0.00 C ATOM 330 O LYS A 19 17.384 0.339 -2.568 1.00 0.00 O ATOM 331 CB LYS A 19 15.494 -0.941 -0.550 1.00 0.00 C ATOM 332 CG LYS A 19 14.659 -1.100 0.722 1.00 0.00 C ATOM 333 CD LYS A 19 15.371 -2.050 1.690 1.00 0.00 C ATOM 334 CE LYS A 19 15.880 -1.264 2.901 1.00 0.00 C ATOM 335 NZ LYS A 19 16.997 -2.080 3.455 1.00 0.00 N ATOM 0 H LYS A 19 13.726 0.730 -0.671 1.00 0.00 H new ATOM 0 HA LYS A 19 16.647 0.844 -0.064 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.937 -1.306 -1.413 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.403 -1.539 -0.480 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.509 -0.129 1.194 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.672 -1.490 0.474 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.687 -2.834 2.014 1.00 0.00 H new ATOM 0 HD3 LYS A 19 16.204 -2.541 1.187 1.00 0.00 H new ATOM 0 HE2 LYS A 19 16.224 -0.272 2.610 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.091 -1.124 3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 17.395 -1.603 4.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.639 -3.017 3.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.737 -2.191 2.733 1.00 0.00 H new ATOM 349 N PHE A 20 15.586 1.553 -2.912 1.00 0.00 N ATOM 350 CA PHE A 20 15.996 1.859 -4.311 1.00 0.00 C ATOM 351 C PHE A 20 15.948 3.368 -4.557 1.00 0.00 C ATOM 352 O PHE A 20 14.886 3.950 -4.652 1.00 0.00 O ATOM 353 CB PHE A 20 14.976 1.131 -5.186 1.00 0.00 C ATOM 354 CG PHE A 20 14.924 -0.325 -4.785 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.113 -1.030 -4.564 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.690 -0.969 -4.637 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.068 -2.380 -4.193 1.00 0.00 C ATOM 358 CE2 PHE A 20 13.645 -2.320 -4.266 1.00 0.00 C ATOM 359 CZ PHE A 20 14.835 -3.025 -4.044 1.00 0.00 C ATOM 0 H PHE A 20 14.701 1.968 -2.620 1.00 0.00 H new ATOM 0 HA PHE A 20 17.016 1.540 -4.527 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.992 1.587 -5.074 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.251 1.221 -6.237 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.065 -0.533 -4.680 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.773 -0.425 -4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.985 -2.923 -4.022 1.00 0.00 H new ATOM 0 HE2 PHE A 20 12.693 -2.817 -4.151 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.801 -4.066 -3.758 1.00 0.00 H new